{[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 361373
• 分子式: C22H23FN2O
• 平均质量: 350.4292232
• 单一同位素质量: 350.17944159
• SMILES: C1(c2ccc(cc2)F)(CN(Cc2c3ncccc3ccc2)C)COCC1
• Canonical SMILES: CN(CC1(CCOC1)c1ccc(cc1)F)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H23FN2O/c1-25(14-18-5-2-4-17-6-3-12-24-21(17)18)15-22(11-13-26-16-22)19-7-9-20(23)10-8-19/h2-10,12H,11,13-16H2,1H3
• InChIKey: ZQKRVUJSMSSQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-N-methyl-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4795378
• LogD (pH = 7.4): 1.7807562
• Log P: 3.8599296
• 摩尔折射率: 101.77 cm^3
• 极化性: 40.506447 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.64
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5